 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  09:44:06
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.197  0.000  0.015-  70 1.09  92 1.16
   2  0.561  0.000  0.015-  45 1.09 116 1.16
   3  0.500  0.500  0.515-  42 1.09  90 1.16
   4  0.772  0.500  0.515-  61 1.09  88 1.16
   5  0.742  0.000  0.015-  62 1.09  82 1.16
   6  0.349  0.000  0.015-  67 1.09 102 1.16
   7  0.379  0.500  0.515-  68 1.09 103 1.16
   8  0.561  0.500  0.515-  55 1.09 115 1.16
   9  0.530  0.000  0.015-  50 1.09 114 1.16
  10  0.682  0.000  0.015-  54 1.09  83 1.16
  11  0.349  0.500  0.515-  66 1.09 101 1.16
  12  0.379  0.000  0.015-  71 1.09 104 1.16
  13  0.712  0.500  0.515-  41 1.09  81 1.16
  14  0.530  0.500  0.515-  46 1.09 113 1.16
  15  0.409  0.000  0.015-  56 1.09 106 1.16
  16  0.439  0.500  0.515-  76 1.09 107 1.16
  17  0.500  0.000  0.015-  47 1.09 112 1.16
  18  0.742  0.500  0.515-  73 1.09  86 1.16
  19  0.712  0.000  0.015-  74 1.09  87 1.16
  20  0.439  0.000  0.015-  77 1.09 108 1.16
  21  0.470  0.500  0.515-  78 1.09 109 1.16
  22  0.409  0.500  0.515-  72 1.09 105 1.16
  23  0.318  0.000  0.015-  57 1.09 100 1.16
  24  0.470  0.000  0.015-  43 1.09 110 1.16
  25  0.288  0.500  0.515-  80 1.09  97 1.16
  26  0.258  0.500  0.515-  58 1.09  95 1.16
  27  0.682  0.500  0.515-  52 1.09  85 1.16
  28  0.621  0.000  0.015-  44 1.09 119 1.16
  29  0.591  0.500  0.515-  53 1.09 117 1.16
  30  0.651  0.500  0.515-  75 1.09  89 1.16
  31  0.197  0.500  0.515-  65 1.09 120 1.16
  32  0.772  0.000  0.015-  64 1.09 111 1.16
  33  0.258  0.000  0.015-  79 1.09  96 1.16
  34  0.228  0.000  0.015-  63 1.09  94 1.16
  35  0.651  0.000  0.015-  51 1.09  84 1.16
  36  0.228  0.500  0.515-  69 1.09  93 1.16
  37  0.621  0.500  0.515-  48 1.09  91 1.16
  38  0.591  0.000  0.015-  49 1.09 118 1.16
  39  0.288  0.000  0.015-  59 1.09  98 1.16
  40  0.318  0.500  0.515-  60 1.09  99 1.16
  41  0.712  0.500  0.772-  13 1.09
  42  0.500  0.500  0.772-   3 1.09
  43  0.470  0.000  0.272-  24 1.09
  44  0.621  0.000  0.272-  28 1.09
  45  0.561  0.000  0.272-   2 1.09
  46  0.530  0.500  0.772-  14 1.09
  47  0.500  0.000  0.272-  17 1.09
  48  0.621  0.500  0.772-  37 1.09
  49  0.591  0.000  0.272-  38 1.09
  50  0.530  0.000  0.272-   9 1.09
  51  0.651  0.000  0.272-  35 1.09
  52  0.682  0.500  0.772-  27 1.09
  53  0.591  0.500  0.772-  29 1.09
  54  0.682  0.000  0.272-  10 1.09
  55  0.561  0.500  0.772-   8 1.09
  56  0.409  0.000  0.272-  15 1.09
  57  0.318  0.000  0.272-  23 1.09
  58  0.258  0.500  0.772-  26 1.09
  59  0.288  0.000  0.272-  39 1.09
  60  0.318  0.500  0.772-  40 1.09
  61  0.772  0.500  0.772-   4 1.09
  62  0.742  0.000  0.272-   5 1.09
  63  0.228  0.000  0.272-  34 1.09
  64  0.772  0.000  0.272-  32 1.09
  65  0.197  0.500  0.772-  31 1.09
  66  0.349  0.500  0.772-  11 1.09
  67  0.349  0.000  0.272-   6 1.09
  68  0.379  0.500  0.772-   7 1.09
  69  0.228  0.500  0.772-  36 1.09
  70  0.197  0.000  0.272-   1 1.09
  71  0.379  0.000  0.272-  12 1.09
  72  0.409  0.500  0.772-  22 1.09
  73  0.742  0.500  0.772-  18 1.09
  74  0.712  0.000  0.272-  19 1.09
  75  0.651  0.500  0.772-  30 1.09
  76  0.439  0.500  0.772-  16 1.09
  77  0.439  0.000  0.272-  20 1.09
  78  0.470  0.500  0.772-  21 1.09
  79  0.258  0.000  0.272-  33 1.09
  80  0.288  0.500  0.772-  25 1.09
  81  0.712  0.500  0.241-  13 1.16
  82  0.742  0.000  0.741-   5 1.16
  83  0.682  0.000  0.741-  10 1.16
  84  0.651  0.000  0.741-  35 1.16
  85  0.682  0.500  0.241-  27 1.16
  86  0.742  0.500  0.241-  18 1.16
  87  0.712  0.000  0.741-  19 1.16
  88  0.772  0.500  0.241-   4 1.16
  89  0.651  0.500  0.241-  30 1.16
  90  0.500  0.500  0.241-   3 1.16
  91  0.621  0.500  0.241-  37 1.16
  92  0.197  0.000  0.741-   1 1.16
  93  0.228  0.500  0.241-  36 1.16
  94  0.228  0.000  0.741-  34 1.16
  95  0.258  0.500  0.241-  26 1.16
  96  0.258  0.000  0.741-  33 1.16
  97  0.288  0.500  0.241-  25 1.16
  98  0.288  0.000  0.741-  39 1.16
  99  0.318  0.500  0.241-  40 1.16
 100  0.318  0.000  0.741-  23 1.16
 101  0.349  0.500  0.241-  11 1.16
 102  0.349  0.000  0.741-   6 1.16
 103  0.379  0.500  0.241-   7 1.16
 104  0.379  0.000  0.741-  12 1.16
 105  0.409  0.500  0.241-  22 1.16
 106  0.409  0.000  0.741-  15 1.16
 107  0.439  0.500  0.241-  16 1.16
 108  0.439  0.000  0.741-  20 1.16
 109  0.470  0.500  0.241-  21 1.16
 110  0.470  0.000  0.741-  24 1.16
 111  0.772  0.000  0.741-  32 1.16
 112  0.500  0.000  0.741-  17 1.16
 113  0.530  0.500  0.241-  14 1.16
 114  0.530  0.000  0.741-   9 1.16
 115  0.561  0.500  0.241-   8 1.16
 116  0.561  0.000  0.741-   2 1.16
 117  0.591  0.500  0.241-  29 1.16
 118  0.591  0.000  0.741-  38 1.16
 119  0.621  0.000  0.741-  28 1.16
 120  0.197  0.500  0.241-  31 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    16.2850694616
 COS(beta)  =    -0.0149245837
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   4.7566045276,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A3 = ( -76.4762881007, -66.5924633870,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    16.2850694616
 COS(beta)  =    -0.0149245837
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A3 = (  76.4762881007,  66.5924633870,  -0.0000000000)
 
   2 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    16.2850694616
 COS(beta)  =    -0.0149245837
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A3 = (  76.4762881007,  66.5924633870,  -0.0000000000)
 
   2 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  1 operations are pure point group operations),
 and found     2 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    1340.4858

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031 -2.378302264  2.123111515     0.105471636 -0.121126007  0.235503409
     2.009315031 -2.378302264 -2.123111515     0.105471636 -0.121126007 -0.235503409
    76.476288101 66.592463387 -0.000000000     0.007533688  0.006364857 -0.000000000

  length of vectors
     3.768457384  3.768457384101.406009790     0.285057242  0.285057242  0.009862447

  position of ions in fractional coordinates (direct lattice)
     0.776017430  0.746952852  0.197248939
     0.862235261  0.833170682  0.560550212
     0.014532289  0.985467711  0.500000000
     0.829195662  0.800131084  0.772475955
     0.405344176  0.376279598  0.742200849
     0.895274860  0.866210281  0.348624469
     0.319126346  0.290061767  0.378899575
     0.438383775  0.409319197  0.530275106
     0.557641205  0.528576626  0.681650637
     0.981492690  0.952428112  0.711925743
     0.742977832  0.713913253  0.409174682
     0.166829318  0.137764739  0.439449788
     0.590680803  0.561616225  0.469724894
     0.471423374  0.442358795  0.318349363
     0.047571888  0.018507310  0.288074257
     0.623720402  0.594655824  0.257799151
     0.709938233  0.680873654  0.621100425
     0.286086747  0.257022168  0.590825318
     0.133789719  0.104725140  0.651375531
     0.199868916  0.170804338  0.227524045
     0.238761535  0.695159267  0.711925743
     0.271801134  0.728198866  0.500000000
     0.847949648  0.304347380  0.469724894
     0.967207078  0.423604809  0.621100425
     0.119504106  0.575901838  0.560550212
     0.695652620  0.152050352  0.530275106
     0.543355592  0.999753324  0.590825318
     0.391058564  0.847456295  0.651375531
     0.814910049  0.271307781  0.681650637
     0.000246676  0.456644408  0.409174682
     0.728692219  0.185089951  0.318349363
     0.880989247  0.337386979  0.257799151
     0.304840733  0.761238465  0.288074257
     0.086464507  0.542862239  0.772475955
     0.662613021  0.119010753  0.742200849
     0.457137761  0.913535493  0.227524045
     0.033286275  0.489684007  0.197248939
     0.152543705  0.608941436  0.348624469
     0.576395191  0.032792922  0.378899575
     0.424098162  0.880495894  0.439449788
     0.708326931  0.225593872  0.711925743
     0.132178417  0.649445357  0.742200849
     0.284475445  0.801742386  0.681650637
     0.860623959  0.377890900  0.651375531
     0.556029903  0.073296843  0.772475955
     0.741366530  0.258633470  0.500000000
     0.436772473  0.954039414  0.621100425
     0.502851671  0.020118612  0.197248939
     0.926703157  0.443970097  0.227524045
     0.350554643  0.867821583  0.257799151
     0.774406128  0.291673069  0.288074257
     0.198257614  0.715524555  0.318349363
     0.622109100  0.139376041  0.348624469
     0.045960586  0.563227527  0.378899575
     0.469812072  0.987079013  0.409174682
     0.893663558  0.410930499  0.439449788
     0.317515044  0.834781985  0.469724894
     0.165218015  0.682484956  0.530275106
     0.589069501  0.106336442  0.560550212
     0.012920987  0.530187928  0.590825318

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          17
                 4          32
                 5           5
                 6           6
                 7          12
                 8           9
                 9          10
                10          19
                11          15
                12          20
                13          24
                14          23
                15          39
                16          33
                17          28
                18          38
                19          35
                20          34
                21          74
                22          47
                23          43
                24          44
                25          45
                26          50
                27          49
                28          51
                29          54
                30          56
                31          57
                32          79
                33          59
                34          64
                35          62
                36          63
                37          70
                38          67
                39          71
                40          77
                41          87
                42          82
                43          83
                44          84
                45         111
                46         112
                47         119
                48          92
                49          94
                50          96
                51          98
                52         100
                53         102
                54         104
                55         106
                56         108
                57         110
                58         114
                59         116
                60         118

----------------------------------------------------------------------------------------

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.007533688  0.006364857  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.009862447  0.042046800  0.047100682

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  0.094201      4.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    264
   number of dos      NEDOS =    301   number of ions     NIONS =    120
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  16780
   dimension x,y,z NGX =  1344 NGY =   64 NGZ =   42
   dimension x,y,z NGXF=  2688 NGYF=  128 NGZF=   84
   support grid    NGXF=  2688 NGYF=  128 NGZF=   84
   ions per type =              40  40  40
   NGX,Y,Z   is equivalent  to a cutoff of  16.83, 17.09, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.67, 34.17, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u. 324.69 15.23 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.403E-24a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     400.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.95E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.34       150.77
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.868289  1.640828 10.257773  0.753925
  Thomas-Fermi vector in A             =   1.986945
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           64
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      900.00
  volume of cell :     2680.97
      direct lattice vectors                 reciprocal lattice vectors
   132.737108970  0.000000000  0.000000000     0.007533688  0.006364857  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   132.737108970  6.226931364  4.246223031     0.009862447  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2680.97
      direct lattice vectors                 reciprocal lattice vectors
   132.737108970  0.000000000  0.000000000     0.007533688  0.006364857  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.19724894  0.00000000  0.01453229
   0.56055021  0.00000000  0.01453229
   0.50000000  0.50000000  0.51453229
   0.77247596  0.50000000  0.51453229
   0.74220085  0.00000000  0.01453229
   0.34862447  0.00000000  0.01453229
   0.37889958  0.50000000  0.51453229
   0.56055021  0.50000000  0.51453229
   0.53027511  0.00000000  0.01453229
   0.68165064  0.00000000  0.01453229
   0.34862447  0.50000000  0.51453229
   0.37889958  0.00000000  0.01453229
   0.71192574  0.50000000  0.51453229
   0.53027511  0.50000000  0.51453229
   0.40917468  0.00000000  0.01453229
   0.43944979  0.50000000  0.51453229
   0.50000000  0.00000000  0.01453229
   0.74220085  0.50000000  0.51453229
   0.71192574  0.00000000  0.01453229
   0.43944979  0.00000000  0.01453229
   0.46972489  0.50000000  0.51453229
   0.40917468  0.50000000  0.51453229
   0.31834936  0.00000000  0.01453229
   0.46972489  0.00000000  0.01453229
   0.28807426  0.50000000  0.51453229
   0.25779915  0.50000000  0.51453229
   0.68165064  0.50000000  0.51453229
   0.62110042  0.00000000  0.01453229
   0.59082532  0.50000000  0.51453229
   0.65137553  0.50000000  0.51453229
   0.19724894  0.50000000  0.51453229
   0.77247596  0.00000000  0.01453229
   0.25779915  0.00000000  0.01453229
   0.22752404  0.00000000  0.01453229
   0.65137553  0.00000000  0.01453229
   0.22752404  0.50000000  0.51453229
   0.62110042  0.50000000  0.51453229
   0.59082532  0.00000000  0.01453229
   0.28807426  0.00000000  0.01453229
   0.31834936  0.50000000  0.51453229
   0.71192574  0.50000000  0.77180113
   0.50000000  0.50000000  0.77180113
   0.46972489  0.00000000  0.27180113
   0.62110042  0.00000000  0.27180113
   0.56055021  0.00000000  0.27180113
   0.53027511  0.50000000  0.77180113
   0.50000000  0.00000000  0.27180113
   0.62110042  0.50000000  0.77180113
   0.59082532  0.00000000  0.27180113
   0.53027511  0.00000000  0.27180113
   0.65137553  0.00000000  0.27180113
   0.68165064  0.50000000  0.77180113
   0.59082532  0.50000000  0.77180113
   0.68165064  0.00000000  0.27180113
   0.56055021  0.50000000  0.77180113
   0.40917468  0.00000000  0.27180113
   0.31834936  0.00000000  0.27180113
   0.25779915  0.50000000  0.77180113
   0.28807426  0.00000000  0.27180113
   0.31834936  0.50000000  0.77180113
   0.77247596  0.50000000  0.77180113
   0.74220085  0.00000000  0.27180113
   0.22752404  0.00000000  0.27180113
   0.77247596  0.00000000  0.27180113
   0.19724894  0.50000000  0.77180113
   0.34862447  0.50000000  0.77180113
   0.34862447  0.00000000  0.27180113
   0.37889958  0.50000000  0.77180113
   0.22752404  0.50000000  0.77180113
   0.19724894  0.00000000  0.27180113
   0.37889958  0.00000000  0.27180113
   0.40917468  0.50000000  0.77180113
   0.74220085  0.50000000  0.77180113
   0.71192574  0.00000000  0.27180113
   0.65137553  0.50000000  0.77180113
   0.43944979  0.50000000  0.77180113
   0.43944979  0.00000000  0.27180113
   0.46972489  0.50000000  0.77180113
   0.25779915  0.00000000  0.27180113
   0.28807426  0.50000000  0.77180113
   0.71192574  0.50000000  0.24136653
   0.74220085  0.00000000  0.74136653
   0.68165064  0.00000000  0.74136653
   0.65137553  0.00000000  0.74136653
   0.68165064  0.50000000  0.24136653
   0.74220085  0.50000000  0.24136653
   0.71192574  0.00000000  0.74136653
   0.77247596  0.50000000  0.24136653
   0.65137553  0.50000000  0.24136653
   0.50000000  0.50000000  0.24136653
   0.62110042  0.50000000  0.24136653
   0.19724894  0.00000000  0.74136653
   0.22752404  0.50000000  0.24136653
   0.22752404  0.00000000  0.74136653
   0.25779915  0.50000000  0.24136653
   0.25779915  0.00000000  0.74136653
   0.28807426  0.50000000  0.24136653
   0.28807426  0.00000000  0.74136653
   0.31834936  0.50000000  0.24136653
   0.31834936  0.00000000  0.74136653
   0.34862447  0.50000000  0.24136653
   0.34862447  0.00000000  0.74136653
   0.37889958  0.50000000  0.24136653
   0.37889958  0.00000000  0.74136653
   0.40917468  0.50000000  0.24136653
   0.40917468  0.00000000  0.74136653
   0.43944979  0.50000000  0.24136653
   0.43944979  0.00000000  0.74136653
   0.46972489  0.50000000  0.24136653
   0.46972489  0.00000000  0.74136653
   0.77247596  0.00000000  0.74136653
   0.50000000  0.00000000  0.74136653
   0.53027511  0.50000000  0.24136653
   0.53027511  0.00000000  0.74136653
   0.56055021  0.50000000  0.24136653
   0.56055021  0.00000000  0.74136653
   0.59082532  0.50000000  0.24136653
   0.59082532  0.00000000  0.74136653
   0.62110042  0.00000000  0.74136653
   0.19724894  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  26.18225386  0.00000000  0.06170734
  74.40581461  0.00000000  0.06170734
  64.35923945  2.37830226  2.18481886
 100.52691001  2.37830226  2.18481886
  98.51759498  0.00000000  0.06170734
  46.27540417  0.00000000  0.06170734
  48.28471921  2.37830226  2.18481886
  72.39649958  2.37830226  2.18481886
  70.38718455  0.00000000  0.06170734
  90.48033486  0.00000000  0.06170734
  44.26608914  2.37830226  2.18481886
  50.29403424  0.00000000  0.06170734
  92.48964989  2.37830226  2.18481886
  68.37786952  2.37830226  2.18481886
  54.31266430  0.00000000  0.06170734
  56.32197933  2.37830226  2.18481886
  66.36855448  0.00000000  0.06170734
  96.50827995  2.37830226  2.18481886
  94.49896492  0.00000000  0.06170734
  58.33129436  0.00000000  0.06170734
  60.34060939  2.37830226  2.18481886
  52.30334927  2.37830226  2.18481886
  42.25677411  0.00000000  0.06170734
  62.34992442  0.00000000  0.06170734
  36.22882902  2.37830226  2.18481886
  32.21019896  2.37830226  2.18481886
  88.47101983  2.37830226  2.18481886
  82.44307473  0.00000000  0.06170734
  76.41512964  2.37830226  2.18481886
  84.45238976  2.37830226  2.18481886
  24.17293883  2.37830226  2.18481886
 102.53622504  0.00000000  0.06170734
  34.21951399  0.00000000  0.06170734
  30.20088393  0.00000000  0.06170734
  86.46170480  0.00000000  0.06170734
  28.19156890  2.37830226  2.18481886
  80.43375970  2.37830226  2.18481886
  78.42444467  0.00000000  0.06170734
  38.23814405  0.00000000  0.06170734
  40.24745908  2.37830226  2.18481886
  92.48964989  2.37830226  3.27723975
  64.35923945  2.37830226  3.27723975
  62.34992442  0.00000000  1.15412824
  82.44307473  0.00000000  1.15412824
  74.40581461  0.00000000  1.15412824
  68.37786952  2.37830226  3.27723975
  66.36855448  0.00000000  1.15412824
  80.43375970  2.37830226  3.27723975
  78.42444467  0.00000000  1.15412824
  70.38718455  0.00000000  1.15412824
  86.46170480  0.00000000  1.15412824
  88.47101983  2.37830226  3.27723975
  76.41512964  2.37830226  3.27723975
  90.48033486  0.00000000  1.15412824
  72.39649958  2.37830226  3.27723975
  54.31266430  0.00000000  1.15412824
  42.25677411  0.00000000  1.15412824
  32.21019896  2.37830226  3.27723975
  38.23814405  0.00000000  1.15412824
  40.24745908  2.37830226  3.27723975
 100.52691001  2.37830226  3.27723975
  98.51759498  0.00000000  1.15412824
  30.20088393  0.00000000  1.15412824
 102.53622504  0.00000000  1.15412824
  24.17293883  2.37830226  3.27723975
  44.26608914  2.37830226  3.27723975
  46.27540417  0.00000000  1.15412824
  48.28471921  2.37830226  3.27723975
  28.19156890  2.37830226  3.27723975
  26.18225386  0.00000000  1.15412824
  50.29403424  0.00000000  1.15412824
  52.30334927  2.37830226  3.27723975
  96.50827995  2.37830226  3.27723975
  94.49896492  0.00000000  1.15412824
  84.45238976  2.37830226  3.27723975
  56.32197933  2.37830226  3.27723975
  58.33129436  0.00000000  1.15412824
  60.34060939  2.37830226  3.27723975
  34.21951399  0.00000000  1.15412824
  36.22882902  2.37830226  3.27723975
  92.48964989  2.37830226  1.02489612
  98.51759498  0.00000000  3.14800763
  90.48033486  0.00000000  3.14800763
  86.46170480  0.00000000  3.14800763
  88.47101983  2.37830226  1.02489612
  96.50827995  2.37830226  1.02489612
  94.49896492  0.00000000  3.14800763
 100.52691001  2.37830226  1.02489612
  84.45238976  2.37830226  1.02489612
  64.35923945  2.37830226  1.02489612
  80.43375970  2.37830226  1.02489612
  26.18225386  0.00000000  3.14800763
  28.19156890  2.37830226  1.02489612
  30.20088393  0.00000000  3.14800763
  32.21019896  2.37830226  1.02489612
  34.21951399  0.00000000  3.14800763
  36.22882902  2.37830226  1.02489612
  38.23814405  0.00000000  3.14800763
  40.24745908  2.37830226  1.02489612
  42.25677411  0.00000000  3.14800763
  44.26608914  2.37830226  1.02489612
  46.27540417  0.00000000  3.14800763
  48.28471921  2.37830226  1.02489612
  50.29403424  0.00000000  3.14800763
  52.30334927  2.37830226  1.02489612
  54.31266430  0.00000000  3.14800763
  56.32197933  2.37830226  1.02489612
  58.33129436  0.00000000  3.14800763
  60.34060939  2.37830226  1.02489612
  62.34992442  0.00000000  3.14800763
 102.53622504  0.00000000  3.14800763
  66.36855448  0.00000000  3.14800763
  68.37786952  2.37830226  1.02489612
  70.38718455  0.00000000  3.14800763
  72.39649958  2.37830226  1.02489612
  74.40581461  0.00000000  3.14800763
  76.41512964  2.37830226  1.02489612
  78.42444467  0.00000000  3.14800763
  82.44307473  0.00000000  3.14800763
  24.17293883  2.37830226  1.02489612
 


--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  164707
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  164565
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  164404
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  164447
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  164404
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  164477
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  164088
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  164127
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  164286

 maximum and minimum number of plane-waves per node :     41528    40660

 maximum number of plane-waves:    164707
 maximum index in each direction: 
   IXMAX=  324   IYMAX=   15   IZMAX=   10
   IXMIN= -324   IYMIN=  -15   IZMIN=  -10


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   817074. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     150326. kBytes
   fftplans  :      88861. kBytes
   grid      :     154140. kBytes
   one-center:         92. kBytes
   wavefun   :     393655. kBytes
 
     INWAV:  cpu time     18.8043: real time     18.9226
 Broyden mixing: mesh for mixing (old mesh)
   NGX =649   NGY = 31   NGZ = 21
  (NGX  =***   NGY  =128   NGZ  = 84)
  gives a total of 422499 points

 initial charge density was supplied:
 number of electron     400.0000001 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges         1056 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.128
 Maximum number of real-space cells 1x 7x 8
 Maximum number of reciprocal cells22x 2x 1

    FEWALD:  cpu time      0.0062: real time      0.0062


--------------------------------------- Ionic step        1  -------------------------------------------




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      1.3430: real time      1.3537
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time    301.6668: real time    304.8035
 BZINTS: Fermi energy:   -5.981879;  400.000000 electrons
         Band energy:-0.424681E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0110: real time      0.0111
    CHARGE:  cpu time      8.4387: real time      8.5071
    MIXING:  cpu time      0.0494: real time      0.0496
    --------------------------------------------
      LOOP:  cpu time    311.5219: real time    314.7383

 eigenvalue-minimisations  :  5744
 total energy-change (2. order) :-0.7997507E+03  (-0.5633913E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490496 magnetization 

 Broyden mixing:
  rms(total) = 0.21429E-02    rms(broyden)= 0.21429E-02
  rms(prec ) = 0.21697E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728570.13486752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91227857
  PAW double counting   =     36130.84212845   -36214.25124712
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4246.81409493
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75071986 eV

  energy without entropy =     -799.75071986  energy(sigma->0) =     -799.75071986


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    POTLOK:  cpu time      1.3383: real time      1.3517
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    287.4561: real time    290.4136
 BZINTS: Fermi energy:   -5.981882;  400.000000 electrons
         Band energy:-0.424677E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      8.4104: real time      8.4941
    MIXING:  cpu time      0.0484: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time    297.2752: real time    300.3300

 eigenvalue-minimisations  :  5448
 total energy-change (2. order) : 0.6370065E-05  (-0.9116682E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490228 magnetization 

 Broyden mixing:
  rms(total) = 0.14134E-02    rms(broyden)= 0.14134E-02
  rms(prec ) = 0.14487E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2472
  1.2472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728570.18111201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91263973
  PAW double counting   =     36130.63149695   -36214.04059453
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4246.76822632
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75071349 eV

  energy without entropy =     -799.75071349  energy(sigma->0) =     -799.75071349


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


    POTLOK:  cpu time      1.3366: real time      1.3470
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time    304.9192: real time    308.1083
 BZINTS: Fermi energy:   -5.982067;  400.000000 electrons
         Band energy:-0.424672E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      8.4184: real time      8.4940
    MIXING:  cpu time      0.0499: real time      0.0502
    --------------------------------------------
      LOOP:  cpu time    314.7440: real time    318.0194

 eigenvalue-minimisations  :  5840
 total energy-change (2. order) : 0.7211049E-05  (-0.1276605E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490419 magnetization 

 Broyden mixing:
  rms(total) = 0.64304E-03    rms(broyden)= 0.64304E-03
  rms(prec ) = 0.70048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3633
  1.0790  1.6476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728570.22726207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91251688
  PAW double counting   =     36130.55526647   -36213.96432186
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4246.72198838
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75070628 eV

  energy without entropy =     -799.75070628  energy(sigma->0) =     -799.75070628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


    POTLOK:  cpu time      1.3281: real time      1.3389
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time    295.0418: real time    298.1521
 BZINTS: Fermi energy:   -5.982226;  400.000000 electrons
         Band energy:-0.424667E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      8.4239: real time      8.4939
    MIXING:  cpu time      0.0487: real time      0.0494
    --------------------------------------------
      LOOP:  cpu time    304.8626: real time    308.0545

 eigenvalue-minimisations  :  5664
 total energy-change (2. order) :-0.1503497E-05  (-0.8590355E-06)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490242 magnetization 

 Broyden mixing:
  rms(total) = 0.35644E-03    rms(broyden)= 0.35644E-03
  rms(prec ) = 0.44199E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3832
  1.2206  1.2206  1.7086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728570.28227021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91237543
  PAW double counting   =     36130.53449932   -36213.94353030
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4246.66686471
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75070778 eV

  energy without entropy =     -799.75070778  energy(sigma->0) =     -799.75070778


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time      1.3279: real time      1.3386
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time    238.7830: real time    241.2916
 BZINTS: Fermi energy:   -5.982330;  400.000000 electrons
         Band energy:-0.424662E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      8.4399: real time      8.5096
    MIXING:  cpu time      0.0504: real time      0.0506
    --------------------------------------------
      LOOP:  cpu time    248.6215: real time    251.2107

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.2405017E-05  (-0.1858159E-06)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490368 magnetization 

 Broyden mixing:
  rms(total) = 0.23180E-03    rms(broyden)= 0.23180E-03
  rms(prec ) = 0.34453E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3923
  1.9209  0.8700  1.3891  1.3891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728570.33211432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91225335
  PAW double counting   =     36130.53552621   -36213.94451753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4246.61694059
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75071018 eV

  energy without entropy =     -799.75071018  energy(sigma->0) =     -799.75071018


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      1.3288: real time      1.3380
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time    213.4393: real time    215.7051
 BZINTS: Fermi energy:   -5.982419;  400.000000 electrons
         Band energy:-0.424656E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      8.4301: real time      8.5061
    MIXING:  cpu time      0.0503: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time    223.2688: real time    225.6209

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.2372864E-05  (-0.2591750E-07)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490310 magnetization 

 Broyden mixing:
  rms(total) = 0.18034E-03    rms(broyden)= 0.18034E-03
  rms(prec ) = 0.30668E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4629
  2.1045  2.1045  1.1068  1.1068  0.8922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728570.38693150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91225655
  PAW double counting   =     36130.53203804   -36213.94103688
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4246.56212145
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75071256 eV

  energy without entropy =     -799.75071256  energy(sigma->0) =     -799.75071256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      1.3434: real time      1.3535
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    225.0540: real time    227.3763
 BZINTS: Fermi energy:   -5.982530;  400.000000 electrons
         Band energy:-0.424648E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0084: real time      0.0088
    CHARGE:  cpu time      8.4159: real time      8.4866
    MIXING:  cpu time      0.0515: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time    234.8847: real time    237.2888

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.3266570E-05  (-0.1817429E-07)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490306 magnetization 

 Broyden mixing:
  rms(total) = 0.16367E-03    rms(broyden)= 0.16367E-03
  rms(prec ) = 0.28967E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4394
  2.3017  2.3017  1.1803  1.1803  0.9302  0.7418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728570.46768828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91224691
  PAW double counting   =     36130.54271199   -36213.95170469
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4246.48136444
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75071582 eV

  energy without entropy =     -799.75071582  energy(sigma->0) =     -799.75071582


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      1.3337: real time      1.3429
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    226.0025: real time    228.3476
 BZINTS: Fermi energy:   -5.982673;  400.000000 electrons
         Band energy:-0.424636E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      8.7753: real time      8.8507
    MIXING:  cpu time      0.0521: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time    236.1839: real time    238.6141

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) :-0.4294983E-05  (-0.2949139E-07)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490303 magnetization 

 Broyden mixing:
  rms(total) = 0.15031E-03    rms(broyden)= 0.15031E-03
  rms(prec ) = 0.27118E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6494
  2.9754  2.9754  1.4369  1.4369  0.9665  0.9665  0.7881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728570.58859651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91219483
  PAW double counting   =     36130.55289610   -36213.96188255
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4246.36041467
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75072012 eV

  energy without entropy =     -799.75072012  energy(sigma->0) =     -799.75072012


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      1.3150: real time      1.4309
    SETDIJ:  cpu time      0.0998: real time      0.1010
     EDDAV:  cpu time    242.7679: real time    245.3382
 BZINTS: Fermi energy:   -5.983100;  400.000000 electrons
         Band energy:-0.424595E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      8.4115: real time      8.4889
    MIXING:  cpu time      0.0562: real time      0.0565
    --------------------------------------------
      LOOP:  cpu time    252.6591: real time    255.4242

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) :-0.9881995E-05  (-0.1059589E-06)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490288 magnetization 

 Broyden mixing:
  rms(total) = 0.12972E-03    rms(broyden)= 0.12971E-03
  rms(prec ) = 0.22664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9556
  6.0651  2.4508  1.7856  1.2943  1.2943  0.9783  0.9783  0.7984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728571.00312453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91209062
  PAW double counting   =     36130.56599560   -36213.97497063
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4245.94580374
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75073000 eV

  energy without entropy =     -799.75073000  energy(sigma->0) =     -799.75073000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      1.3391: real time      1.3490
    SETDIJ:  cpu time      0.0116: real time      0.0119
     EDDAV:  cpu time    321.9582: real time    325.3319
 BZINTS: Fermi energy:   -5.983402;  400.000000 electrons
         Band energy:-0.424551E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      8.4332: real time      8.5034
    MIXING:  cpu time      0.0546: real time      0.0549
    --------------------------------------------
      LOOP:  cpu time    331.8052: real time    335.2596

 eigenvalue-minimisations  :  6216
 total energy-change (2. order) :-0.8631294E-05  (-0.1052087E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490241 magnetization 

 Broyden mixing:
  rms(total) = 0.17021E-03    rms(broyden)= 0.17021E-03
  rms(prec ) = 0.22576E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9083
  6.9839  2.5647  1.7832  1.3377  1.3377  1.0205  1.0205  0.8217  0.3050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728571.44080818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91214073
  PAW double counting   =     36130.54987421   -36213.95884793
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4245.50818015
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75073863 eV

  energy without entropy =     -799.75073863  energy(sigma->0) =     -799.75073863


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      1.3389: real time      1.3493
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time    293.6056: real time    296.6988
 BZINTS: Fermi energy:   -5.983199;  400.000000 electrons
         Band energy:-0.424523E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      8.4031: real time      8.4788
    MIXING:  cpu time      0.0594: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time    303.4266: real time    306.6066

 eigenvalue-minimisations  :  5552
 total energy-change (2. order) :-0.1048417E-04  (-0.1407482E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490306 magnetization 

 Broyden mixing:
  rms(total) = 0.20523E-03    rms(broyden)= 0.20523E-03
  rms(prec ) = 0.24416E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8723
  7.6745  2.6797  1.6539  1.4343  1.4343  1.0371  1.0371  0.8136  0.4792  0.4792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728571.71893720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91224396
  PAW double counting   =     36130.53356896   -36213.94254693
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4245.23016059
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75074912 eV

  energy without entropy =     -799.75074912  energy(sigma->0) =     -799.75074912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      1.3415: real time      1.3527
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    298.2497: real time    301.5881
 BZINTS: Fermi energy:   -5.983171;  400.000000 electrons
         Band energy:-0.424519E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      8.5236: real time      8.6045
    MIXING:  cpu time      0.0575: real time      0.0582
    --------------------------------------------
      LOOP:  cpu time    308.1925: real time    311.6239

 eigenvalue-minimisations  :  5688
 total energy-change (2. order) :-0.3264067E-05  (-0.1646470E-05)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490314 magnetization 

 Broyden mixing:
  rms(total) = 0.36434E-03    rms(broyden)= 0.36432E-03
  rms(prec ) = 0.38755E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8085
  8.3027  2.7505  1.7374  1.7374  1.1443  1.1443  1.0163  0.8210  0.5467  0.5467
  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728571.76241142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91227565
  PAW double counting   =     36130.53994034   -36213.94892263
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4245.18671701
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75075238 eV

  energy without entropy =     -799.75075238  energy(sigma->0) =     -799.75075238


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      1.3387: real time      1.3493
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time    217.9108: real time    220.2017
 BZINTS: Fermi energy:   -5.983176;  400.000000 electrons
         Band energy:-0.424516E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0085: real time      0.0086
    --------------------------------------------
      LOOP:  cpu time    219.2696: real time    221.5712

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.6958871E-06  (-0.1326628E-07)
 number of electron     400.0000001 magnetization 
 augmentation part       11.8490314 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.70691783
  Ewald energy   TEWEN  =    713440.38753755
  -Hartree energ DENC   =   -728571.79349129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.91227546
  PAW double counting   =     36130.54469894   -36213.95368303
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4245.15563584
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.75075308 eV

  energy without entropy =     -799.75075308  energy(sigma->0) =     -799.75075308


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -57.8893       2 -57.8943       3 -57.8927       4 -57.8883       5 -57.8946
       6 -57.8966       7 -57.8962       8 -57.8943       9 -57.8934      10 -57.8927
      11 -57.8966      12 -57.8962      13 -57.8929      14 -57.8934      15 -57.8929
      16 -57.8916      17 -57.8927      18 -57.8946      19 -57.8929      20 -57.8916
      21 -57.8921      22 -57.8929      23 -57.8947      24 -57.8921      25 -57.8946
      26 -57.8953      27 -57.8927      28 -57.8964      29 -57.8951      30 -57.8953
      31 -57.8893      32 -57.8883      33 -57.8953      34 -57.8962      35 -57.8953
      36 -57.8962      37 -57.8964      38 -57.8951      39 -57.8946      40 -57.8947
      41 -41.5644      42 -41.5644      43 -41.5637      44 -41.5673      45 -41.5654
      46 -41.5648      47 -41.5644      48 -41.5673      49 -41.5660      50 -41.5648
      51 -41.5662      52 -41.5639      53 -41.5660      54 -41.5639      55 -41.5654
      56 -41.5641      57 -41.5656      58 -41.5668      59 -41.5658      60 -41.5656
      61 -41.5814      62 -41.5663      63 -41.5679      64 -41.5814      65 -41.5824
      66 -41.5675      67 -41.5675      68 -41.5672      69 -41.5679      70 -41.5824
      71 -41.5672      72 -41.5641      73 -41.5663      74 -41.5644      75 -41.5662
      76 -41.5631      77 -41.5631      78 -41.5637      79 -41.5668      80 -41.5658
      81 -71.4832      82 -71.4849      83 -71.4830      84 -71.4856      85 -71.4830
      86 -71.4849      87 -71.4832      88 -71.4906      89 -71.4856      90 -71.4830
      91 -71.4867      92 -71.4916      93 -71.4866      94 -71.4866      95 -71.4856
      96 -71.4856      97 -71.4849      98 -71.4849      99 -71.4850     100 -71.4850
     101 -71.4869     102 -71.4869     103 -71.4865     104 -71.4865     105 -71.4832
     106 -71.4832     107 -71.4819     108 -71.4819     109 -71.4823     110 -71.4823
     111 -71.4906     112 -71.4830     113 -71.4836     114 -71.4836     115 -71.4846
     116 -71.4846     117 -71.4854     118 -71.4854     119 -71.4867     120 -71.4916
 
 
 
 E-fermi :  -5.9832     XC(G=0):  -4.5760     alpha+bet : -3.2036

 Fermi energy:        -5.9831759333

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7996      2.00000
      2     -20.7976      2.00000
      3     -20.7921      2.00000
      4     -20.7865      2.00000
      5     -20.7792      2.00000
      6     -20.7700      2.00000
      7     -20.7599      2.00000
      8     -20.7489      2.00000
      9     -20.7373      2.00000
     10     -20.7253      2.00000
     11     -20.7132      2.00000
     12     -20.7013      2.00000
     13     -20.6899      2.00000
     14     -20.6791      2.00000
     15     -20.6693      2.00000
     16     -20.6611      2.00000
     17     -20.6532      2.00000
     18     -20.6471      2.00000
     19     -20.6434      2.00000
     20     -20.6400      2.00000
     21     -20.6389      2.00000
     22     -20.6378      2.00000
     23     -20.6340      2.00000
     24     -20.6307      2.00000
     25     -20.6261      2.00000
     26     -20.6203      2.00000
     27     -20.6139      2.00000
     28     -20.6070      2.00000
     29     -20.5998      2.00000
     30     -20.5923      2.00000
     31     -20.5848      2.00000
     32     -20.5775      2.00000
     33     -20.5705      2.00000
     34     -20.5638      2.00000
     35     -20.5580      2.00000
     36     -20.5532      2.00000
     37     -20.5483      2.00000
     38     -20.5446      2.00000
     39     -20.5425      2.00000
     40     -20.5402      2.00000
     41     -11.8080      2.00000
     42     -11.8075      2.00000
     43     -11.8056      2.00000
     44     -11.8045      2.00000
     45     -11.8022      2.00000
     46     -11.7990      2.00000
     47     -11.7953      2.00000
     48     -11.7906      2.00000
     49     -11.7851      2.00000
     50     -11.7787      2.00000
     51     -11.7716      2.00000
     52     -11.7639      2.00000
     53     -11.7558      2.00000
     54     -11.7538      2.00000
     55     -11.7530      2.00000
     56     -11.7530      2.00000
     57     -11.7520      2.00000
     58     -11.7510      2.00000
     59     -11.7502      2.00000
     60     -11.7489      2.00000
     61     -11.7473      2.00000
     62     -11.7470      2.00000
     63     -11.7448      2.00000
     64     -11.7420      2.00000
     65     -11.7392      2.00000
     66     -11.7388      2.00000
     67     -11.7353      2.00000
     68     -11.7317      2.00000
     69     -11.7315      2.00000
     70     -11.7275      2.00000
     71     -11.7241      2.00000
     72     -11.7238      2.00000
     73     -11.7204      2.00000
     74     -11.7179      2.00000
     75     -11.7164      2.00000
     76     -11.7140      2.00000
     77     -11.7137      2.00000
     78     -11.7119      2.00000
     79     -11.7105      2.00000
     80     -11.7098      2.00000
     81      -7.8681      2.00000
     82      -7.8677      2.00000
     83      -7.8639      2.00000
     84      -7.8633      2.00000
     85      -7.8562      2.00000
     86      -7.8549      2.00000
     87      -7.8501      2.00000
     88      -7.8473      2.00000
     89      -7.8421      2.00000
     90      -7.8296      2.00000
     91      -7.8144      2.00000
     92      -7.7975      2.00000
     93      -7.7796      2.00000
     94      -7.7707      2.00000
     95      -7.7706      2.00000
     96      -7.7634      2.00000
     97      -7.7631      2.00000
     98      -7.7613      2.00000
     99      -7.7497      2.00000
    100      -7.7490      2.00000
    101      -7.7434      2.00000
    102      -7.7331      2.00000
    103      -7.7318      2.00000
    104      -7.7271      2.00000
    105      -7.7127      2.00000
    106      -7.7124      2.00000
    107      -7.7118      2.00000
    108      -7.6990      2.00000
    109      -7.6917      2.00000
    110      -7.6907      2.00000
    111      -7.6902      2.00000
    112      -7.6836      2.00000
    113      -7.6752      2.00000
    114      -7.6629      2.00000
    115      -7.6472      2.00000
    116      -7.6332      2.00000
    117      -7.6195      2.00000
    118      -7.6081      2.00000
    119      -7.6005      2.00000
    120      -7.5946      2.00000
    121      -7.5523      2.00000
    122      -7.5449      2.00000
    123      -7.5341      2.00000
    124      -7.5308      2.00000
    125      -7.5131      2.00000
    126      -7.4911      2.00000
    127      -7.4856      2.00000
    128      -7.4646      2.00000
    129      -7.4352      2.00000
    130      -7.4207      2.00000
    131      -7.4034      2.00000
    132      -7.3701      2.00000
    133      -7.3455      2.00000
    134      -7.3364      2.00000
    135      -7.3037      2.00000
    136      -7.2868      2.00000
    137      -7.2735      2.00000
    138      -7.2733      2.00000
    139      -7.2614      2.00000
    140      -7.2531      2.00000
    141      -7.2478      2.00000
    142      -7.2347      2.00000
    143      -7.2292      2.00000
    144      -7.2221      2.00000
    145      -7.2197      2.00000
    146      -7.1694      2.00000
    147      -7.0717      2.00000
    148      -6.9699      2.00000
    149      -6.8655      2.00000
    150      -6.8641      2.00000
    151      -6.8627      2.00000
    152      -6.8558      2.00000
    153      -6.8427      2.00000
    154      -6.8178      2.00000
    155      -6.7784      2.00000
    156      -6.7604      2.00000
    157      -6.7259      2.00000
    158      -6.6631      2.00000
    159      -6.6565      2.00000
    160      -6.5935      2.00000
    161      -6.5557      2.00000
    162      -6.5205      2.00000
    163      -6.4599      2.00000
    164      -6.4469      2.00000
    165      -6.3749      2.00000
    166      -6.3709      2.00000
    167      -6.3063      2.00000
    168      -6.2908      2.00000
    169      -6.2427      2.00000
    170      -6.2213      2.00000
    171      -6.1854      2.00000
    172      -6.1634      2.00000
    173      -6.1357      2.00000
    174      -6.1198      2.00000
    175      -6.0933      2.00000
    176      -6.0927      2.00000
    177      -6.0778      2.00000
    178      -6.0598      2.00000
    179      -6.0366      2.00000
    180      -6.0275      2.00000
    181      -6.0271      2.00000
    182      -6.0269      2.00000
    183      -6.0263      2.00000
    184      -6.0253      2.00000
    185      -6.0244      2.00000
    186      -6.0236      2.00000
    187      -6.0230      2.00000
    188      -6.0221      2.00000
    189      -6.0213      2.00000
    190      -6.0210      2.00000
    191      -6.0196      2.00000
    192      -6.0195      2.00000
    193      -6.0185      2.00000
    194      -6.0177      2.00000
    195      -6.0173      2.00000
    196      -6.0161      2.00000
    197      -6.0156      2.00000
    198      -6.0150      2.00000
    199      -6.0132      2.00000
    200      -6.0057      2.00000
    201       0.9953      0.00000
    202       1.0017      0.00000
    203       1.0034      0.00000
    204       1.0186      0.00000
    205       1.0287      0.00000
    206       1.0380      0.00000
    207       1.0624      0.00000
    208       1.0753      0.00000
    209       1.0918      0.00000
    210       1.1246      0.00000
    211       1.1379      0.00000
    212       1.1602      0.00000
    213       1.1975      0.00000
    214       1.2168      0.00000
    215       1.2351      0.00000
    216       1.2714      0.00000
    217       1.3020      0.00000
    218       1.3043      0.00000
    219       1.3112      0.00000
    220       1.3114      0.00000
    221       1.3263      0.00000
    222       1.3313      0.00000
    223       1.3413      0.00000
    224       1.3494      0.00000
    225       1.3531      0.00000
    226       1.3570      0.00000
    227       1.4190      0.00000
    228       1.5381      0.00000
    229       1.6667      0.00000
    230       1.7873      0.00000
    231       1.7889      0.00000
    232       1.7989      0.00000
    233       1.8001      0.00000
    234       1.8024      0.00000
    235       1.8081      0.00000
    236       1.8332      0.00000
    237       1.8751      0.00000
    238       1.9334      0.00000
    239       1.9426      0.00000
    240       2.0048      0.00000
    241       2.0844      0.00000
    242       2.0850      0.00000
    243       2.1689      0.00000
    244       2.2246      0.00000
    245       2.2498      0.00000
    246       2.3216      0.00000
    247       2.3598      0.00000
    248       2.3824      0.00000
    249       2.4156      0.00000
    250       2.4512      0.00000
    251       2.4862      0.00000
    252       2.5295      0.00000
    253       2.5465      0.00000
    254       2.5997      0.00000
    255       2.6109      0.00000
    256       2.6823      0.00000
    257       2.6965      0.00000
    258       2.7701      0.00000
    259       2.7715      0.00000
    260       2.8083      0.00000
    261       2.8208      0.00000
    262       2.8564      0.00000
    263       2.8827      0.00000
    264       2.8846      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -20.7847      2.00000
      2     -20.7828      2.00000
      3     -20.7775      2.00000
      4     -20.7721      2.00000
      5     -20.7650      2.00000
      6     -20.7561      2.00000
      7     -20.7463      2.00000
      8     -20.7357      2.00000
      9     -20.7244      2.00000
     10     -20.7128      2.00000
     11     -20.7010      2.00000
     12     -20.6895      2.00000
     13     -20.6785      2.00000
     14     -20.6680      2.00000
     15     -20.6586      2.00000
     16     -20.6549      2.00000
     17     -20.6537      2.00000
     18     -20.6506      2.00000
     19     -20.6497      2.00000
     20     -20.6461      2.00000
     21     -20.6431      2.00000
     22     -20.6413      2.00000
     23     -20.6371      2.00000
     24     -20.6350      2.00000
     25     -20.6336      2.00000
     26     -20.6302      2.00000
     27     -20.6283      2.00000
     28     -20.6209      2.00000
     29     -20.6131      2.00000
     30     -20.6052      2.00000
     31     -20.5971      2.00000
     32     -20.5893      2.00000
     33     -20.5818      2.00000
     34     -20.5747      2.00000
     35     -20.5684      2.00000
     36     -20.5633      2.00000
     37     -20.5581      2.00000
     38     -20.5541      2.00000
     39     -20.5518      2.00000
     40     -20.5494      2.00000
     41     -11.8083      2.00000
     42     -11.8077      2.00000
     43     -11.8053      2.00000
     44     -11.8037      2.00000
     45     -11.8010      2.00000
     46     -11.7975      2.00000
     47     -11.7936      2.00000
     48     -11.7890      2.00000
     49     -11.7838      2.00000
     50     -11.7779      2.00000
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 k-point     3 :       0.0000    0.4000    0.0000
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      2     -20.7437      2.00000
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     11     -20.6904      2.00000
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 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
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      2     -20.7561      2.00000
      3     -20.7513      2.00000
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     11     -20.6837      2.00000
     12     -20.6736      2.00000
     13     -20.6638      2.00000
     14     -20.6547      2.00000
     15     -20.6465      2.00000
     16     -20.6396      2.00000
     17     -20.6329      2.00000
     18     -20.6277      2.00000
     19     -20.6247      2.00000
     20     -20.6217      2.00000
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     22     -20.6202      2.00000
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     27     -20.6017      2.00000
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     29     -20.5908      2.00000
     30     -20.5851      2.00000
     31     -20.5794      2.00000
     32     -20.5739      2.00000
     33     -20.5686      2.00000
     34     -20.5636      2.00000
     35     -20.5593      2.00000
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     37     -20.5522      2.00000
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     48     -12.0388      2.00000
     49     -12.0346      2.00000
     50     -12.0309      2.00000
     51     -12.0304      2.00000
     52     -12.0297      2.00000
     53     -12.0295      2.00000
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     55     -12.0276      2.00000
     56     -12.0261      2.00000
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 k-point     6 :       0.0000    0.4000    0.2000
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 k-point     8 :       0.0000    0.2000    0.4000
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     33     -20.5855      2.00000
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    232       1.1090      0.00000
    233       1.1381      0.00000
    234       1.1385      0.00000
    235       1.1508      0.00000
    236       1.1538      0.00000
    237       1.1609      0.00000
    238       1.1675      0.00000
    239       1.1764      0.00000
    240       1.2126      0.00000
    241       1.2141      0.00000
    242       1.2562      0.00000
    243       1.2899      0.00000
    244       1.2912      0.00000
    245       1.2970      0.00000
    246       1.3249      0.00000
    247       1.3381      0.00000
    248       1.3413      0.00000
    249       1.3452      0.00000
    250       1.3531      0.00000
    251       1.3630      0.00000
    252       1.3654      0.00000
    253       1.3699      0.00000
    254       1.3737      0.00000
    255       1.3815      0.00000
    256       1.3835      0.00000
    257       1.3968      0.00000
    258       1.4080      0.00000
    259       1.4106      0.00000
    260       1.4211      0.00000
    261       1.4255      0.00000
    262       1.4435      0.00000
    263       1.4533      0.00000
    264       1.4698      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -20.6402      2.00000
      2     -20.6397      2.00000
      3     -20.6370      2.00000
      4     -20.6353      2.00000
      5     -20.6327      2.00000
      6     -20.6293      2.00000
      7     -20.6257      2.00000
      8     -20.6217      2.00000
      9     -20.6189      2.00000
     10     -20.6185      2.00000
     11     -20.6176      2.00000
     12     -20.6164      2.00000
     13     -20.6154      2.00000
     14     -20.6135      2.00000
     15     -20.6134      2.00000
     16     -20.6112      2.00000
     17     -20.6092      2.00000
     18     -20.6088      2.00000
     19     -20.6060      2.00000
     20     -20.6052      2.00000
     21     -20.6031      2.00000
     22     -20.6014      2.00000
     23     -20.6002      2.00000
     24     -20.5976      2.00000
     25     -20.5973      2.00000
     26     -20.5946      2.00000
     27     -20.5945      2.00000
     28     -20.5924      2.00000
     29     -20.5919      2.00000
     30     -20.5898      2.00000
     31     -20.5892      2.00000
     32     -20.5880      2.00000
     33     -20.5871      2.00000
     34     -20.5867      2.00000
     35     -20.5859      2.00000
     36     -20.5853      2.00000
     37     -20.5841      2.00000
     38     -20.5832      2.00000
     39     -20.5819      2.00000
     40     -20.5810      2.00000
     41     -12.4182      2.00000
     42     -12.4175      2.00000
     43     -12.4169      2.00000
     44     -12.4162      2.00000
     45     -12.4129      2.00000
     46     -12.4123      2.00000
     47     -12.4095      2.00000
     48     -12.4088      2.00000
     49     -12.4047      2.00000
     50     -12.4042      2.00000
     51     -12.3989      2.00000
     52     -12.3984      2.00000
     53     -12.3932      2.00000
     54     -12.3927      2.00000
     55     -12.3874      2.00000
     56     -12.3871      2.00000
     57     -12.3819      2.00000
     58     -12.3817      2.00000
     59     -12.3768      2.00000
     60     -12.3767      2.00000
     61     -12.3724      2.00000
     62     -12.3724      2.00000
     63     -12.3688      2.00000
     64     -12.3687      2.00000
     65     -12.3658      2.00000
     66     -12.3656      2.00000
     67     -12.3632      2.00000
     68     -12.3629      2.00000
     69     -12.3610      2.00000
     70     -12.3609      2.00000
     71     -12.3588      2.00000
     72     -12.3588      2.00000
     73     -12.3561      2.00000
     74     -12.3558      2.00000
     75     -12.3542      2.00000
     76     -12.3537      2.00000
     77     -12.3528      2.00000
     78     -12.3522      2.00000
     79     -12.3510      2.00000
     80     -12.3503      2.00000
     81      -6.9013      2.00000
     82      -6.8984      2.00000
     83      -6.8975      2.00000
     84      -6.8946      2.00000
     85      -6.8927      2.00000
     86      -6.8893      2.00000
     87      -6.8879      2.00000
     88      -6.8877      2.00000
     89      -6.8871      2.00000
     90      -6.8868      2.00000
     91      -6.8847      2.00000
     92      -6.8818      2.00000
     93      -6.8802      2.00000
     94      -6.8788      2.00000
     95      -6.8744      2.00000
     96      -6.8725      2.00000
     97      -6.8708      2.00000
     98      -6.8649      2.00000
     99      -6.8645      2.00000
    100      -6.8598      2.00000
    101      -6.8548      2.00000
    102      -6.8536      2.00000
    103      -6.8492      2.00000
    104      -6.8448      2.00000
    105      -6.8408      2.00000
    106      -6.8392      2.00000
    107      -6.8373      2.00000
    108      -6.8340      2.00000
    109      -6.8268      2.00000
    110      -6.8234      2.00000
    111      -6.8119      2.00000
    112      -6.8058      2.00000
    113      -6.7965      2.00000
    114      -6.7812      2.00000
    115      -6.7659      2.00000
    116      -6.7609      2.00000
    117      -6.7521      2.00000
    118      -6.7415      2.00000
    119      -6.7396      2.00000
    120      -6.7327      2.00000
    121      -6.7183      2.00000
    122      -6.7140      2.00000
    123      -6.7136      2.00000
    124      -6.7010      2.00000
    125      -6.6832      2.00000
    126      -6.6810      2.00000
    127      -6.6537      2.00000
    128      -6.6510      2.00000
    129      -6.6220      2.00000
    130      -6.6193      2.00000
    131      -6.5903      2.00000
    132      -6.5881      2.00000
    133      -6.5665      2.00000
    134      -6.5534      2.00000
    135      -6.5477      2.00000
    136      -6.5309      2.00000
    137      -6.5203      2.00000
    138      -6.5131      2.00000
    139      -6.4935      2.00000
    140      -6.4909      2.00000
    141      -6.4817      2.00000
    142      -6.4777      2.00000
    143      -6.4726      2.00000
    144      -6.4691      2.00000
    145      -6.4671      2.00000
    146      -6.4611      2.00000
    147      -6.4537      2.00000
    148      -6.4488      2.00000
    149      -6.4481      2.00000
    150      -6.4453      2.00000
    151      -6.4426      2.00000
    152      -6.4380      2.00000
    153      -6.4349      2.00000
    154      -6.4344      2.00000
    155      -6.4312      2.00000
    156      -6.4257      2.00000
    157      -6.4238      2.00000
    158      -6.4225      2.00000
    159      -6.4206      2.00000
    160      -6.4156      2.00000
    161      -6.4130      2.00000
    162      -6.4120      2.00000
    163      -6.4117      2.00000
    164      -6.4077      2.00000
    165      -6.4071      2.00000
    166      -6.4052      2.00000
    167      -6.4023      2.00000
    168      -6.4004      2.00000
    169      -6.3984      2.00000
    170      -6.3933      2.00000
    171      -6.3930      2.00000
    172      -6.3874      2.00000
    173      -6.3858      2.00000
    174      -6.3829      2.00000
    175      -6.3810      2.00000
    176      -6.3788      2.00000
    177      -6.3775      2.00000
    178      -6.3724      2.00000
    179      -6.3677      2.00000
    180      -6.3654      2.00000
    181      -6.3636      2.00000
    182      -6.3621      2.00000
    183      -6.3559      2.00000
    184      -6.3518      2.00000
    185      -6.3477      2.00000
    186      -6.3446      2.00000
    187      -6.3414      2.00000
    188      -6.3386      2.00000
    189      -6.3322      2.00000
    190      -6.3309      2.00000
    191      -6.3275      2.00000
    192      -6.3232      2.00000
    193      -6.3160      2.00000
    194      -6.3152      2.00000
    195      -6.3098      2.00000
    196      -6.3063      2.00000
    197      -6.3043      2.00000
    198      -6.3001      2.00000
    199      -6.2971      2.00000
    200      -6.2932      2.00000
    201       0.5491      0.00000
    202       0.5657      0.00000
    203       0.5695      0.00000
    204       0.5892      0.00000
    205       0.5942      0.00000
    206       0.6230      0.00000
    207       0.6306      0.00000
    208       0.6669      0.00000
    209       0.6746      0.00000
    210       0.7203      0.00000
    211       0.7246      0.00000
    212       0.7761      0.00000
    213       0.7814      0.00000
    214       0.7833      0.00000
    215       0.7958      0.00000
    216       0.8206      0.00000
    217       0.8303      0.00000
    218       0.8426      0.00000
    219       0.8469      0.00000
    220       0.8524      0.00000
    221       0.8604      0.00000
    222       0.8785      0.00000
    223       0.8838      0.00000
    224       0.8904      0.00000
    225       0.9101      0.00000
    226       0.9204      0.00000
    227       0.9213      0.00000
    228       0.9283      0.00000
    229       0.9486      0.00000
    230       0.9553      0.00000
    231       0.9655      0.00000
    232       0.9767      0.00000
    233       1.0016      0.00000
    234       1.0032      0.00000
    235       1.0233      0.00000
    236       1.0333      0.00000
    237       1.0599      0.00000
    238       1.0975      0.00000
    239       1.1177      0.00000
    240       1.1232      0.00000
    241       1.1241      0.00000
    242       1.1267      0.00000
    243       1.1440      0.00000
    244       1.1480      0.00000
    245       1.1535      0.00000
    246       1.1574      0.00000
    247       1.1641      0.00000
    248       1.1791      0.00000
    249       1.1856      0.00000
    250       1.1991      0.00000
    251       1.2148      0.00000
    252       1.2185      0.00000
    253       1.2294      0.00000
    254       1.2486      0.00000
    255       1.2602      0.00000
    256       1.2752      0.00000
    257       1.3068      0.00000
    258       1.3092      0.00000
    259       1.3487      0.00000
    260       1.3542      0.00000
    261       1.3917      0.00000
    262       1.3989      0.00000
    263       1.4379      0.00000
    264       1.4423      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.206  13.572  -0.000  -0.005  -0.000   0.000   0.019  -0.000
 13.572  18.047  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.320   0.000   0.000   8.450  -0.000  -0.000
 -0.005  -0.006   0.000  -4.350   0.000  -0.000   8.496  -0.000
 -0.000  -0.000   0.000   0.000  -4.320  -0.000  -0.000   8.450
  0.000   0.000   8.450  -0.000  -0.000 -18.663   0.000   0.000
  0.019   0.025  -0.000   8.496  -0.000   0.000 -18.728   0.000
 -0.000  -0.000  -0.000  -0.000   8.450   0.000   0.000 -18.663
 total augmentation occupancy for first ion, spin component:           1
  8.572  -3.830  -0.001  -1.188  -0.001  -0.000  -0.224  -0.000
 -3.830   1.836   0.001   0.764   0.001   0.000   0.136  -0.000
 -0.001   0.001   1.176  -0.000   0.001   0.073  -0.000   0.000
 -1.188   0.764  -0.000   2.363  -0.000  -0.000   0.247  -0.000
 -0.001   0.001   0.001  -0.000   1.178   0.000  -0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.004  -0.000   0.000
 -0.224   0.136  -0.000   0.247  -0.000  -0.000   0.030  -0.000
 -0.000  -0.000   0.000  -0.000   0.073   0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      8.4039: real time      8.4814
    FORLOC:  cpu time      0.7541: real time      0.7590
    FORNL :  cpu time     64.2461: real time     64.9121
    STRESS:  cpu time    323.3977: real time    326.8525
    FORCOR:  cpu time      1.7985: real time      1.8107
    FORHAR:  cpu time      1.0684: real time      1.0757
    MIXING:  cpu time      0.0597: real time      0.0604
    OFIELD:  cpu time      0.0003: real time      0.0004

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -8.08027

 E6    (eV) :    -6.0459
 E8    (eV) :    -2.0344
 % E8        : 25.18
    FORVDW:  cpu time      1.3775: real time      1.3859

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   265.70692   265.70692   265.70692
  Ewald  ************113791.69945727642.38929************     0.00000     0.00000
  Hartree************121786.26505726367.29299************     0.00000    -0.00000
  E(xc)   -1567.45551 -1566.54083 -1507.84703    -0.09017    -0.00000    -0.00000
  Local  242414.90950************************************    -0.00000     0.00000
  n-local  -557.53130  -557.69002  -771.77797     0.05331     0.73949    -0.63426
  augment    23.90158    23.98705    21.35235    -0.01027    -0.00001     0.00001
  Kinetic  7003.08852  7001.79901  5780.26040    -0.19638    -4.02143     3.50239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.07667    -9.94903    -8.98108     0.19897     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08126     0.19161     0.01109     0.02091     0.00000     0.00000
  in kB       0.04856     0.11451     0.00663     0.01250     0.00000     0.00000
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2680.97
      direct lattice vectors                 reciprocal lattice vectors
   132.737108970  0.000000000  0.000000000     0.007533688  0.006364857  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   132.737108970  6.226931364  4.246223031     0.009862447  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.157E+04 0.132E+04 -.135E+03   -.157E+04 -.132E+04 0.141E+03   -.225E-01 -.232E-01 -.680E+01   0.700E-03 0.591E-03 -.498E-03
   -.412E+03 -.348E+03 -.133E+03   0.412E+03 0.348E+03 0.140E+03   0.118E-04 0.833E-05 -.686E+01   -.257E-02 -.207E-02 0.285E-03
   -.825E+02 -.697E+02 -.133E+03   0.825E+02 0.697E+02 0.140E+03   -.235E-04 -.227E-04 -.686E+01   -.778E-03 -.630E-03 -.640E-03
   -.157E+04 -.132E+04 -.135E+03   0.157E+04 0.132E+04 0.141E+03   0.225E-01 0.232E-01 -.680E+01   -.127E-02 -.106E-02 -.498E-03
   -.140E+04 -.118E+04 -.133E+03   0.140E+04 0.118E+04 0.140E+03   0.316E-03 0.361E-03 -.686E+01   -.286E-02 -.244E-02 -.482E-03
   0.742E+03 0.627E+03 -.133E+03   -.742E+03 -.627E+03 0.140E+03   0.237E-04 0.118E-04 -.686E+01   -.220E-02 -.190E-02 0.915E-03
   0.577E+03 0.488E+03 -.133E+03   -.577E+03 -.488E+03 0.140E+03   -.435E-04 -.339E-04 -.686E+01   0.461E-02 0.381E-02 0.825E-03
   -.412E+03 -.348E+03 -.133E+03   0.412E+03 0.348E+03 0.140E+03   0.118E-04 0.833E-05 -.686E+01   -.257E-02 -.207E-02 0.285E-03
   -.247E+03 -.209E+03 -.133E+03   0.247E+03 0.209E+03 0.140E+03   -.433E-04 -.333E-04 -.686E+01   -.144E-02 -.115E-02 -.384E-03
   -.107E+04 -.906E+03 -.133E+03   0.107E+04 0.906E+03 0.140E+03   0.847E-04 0.573E-04 -.686E+01   0.182E-02 0.145E-02 0.304E-04
   0.742E+03 0.627E+03 -.133E+03   -.742E+03 -.627E+03 0.140E+03   0.237E-04 0.118E-04 -.686E+01   -.220E-02 -.190E-02 0.915E-03
   0.577E+03 0.488E+03 -.133E+03   -.577E+03 -.488E+03 0.140E+03   -.435E-04 -.339E-04 -.686E+01   0.461E-02 0.381E-02 0.825E-03
   -.124E+04 -.105E+04 -.133E+03   0.124E+04 0.105E+04 0.140E+03   0.136E-03 0.114E-03 -.686E+01   -.181E-02 -.158E-02 -.449E-03
   -.247E+03 -.209E+03 -.133E+03   0.247E+03 0.209E+03 0.140E+03   -.433E-04 -.333E-04 -.686E+01   -.144E-02 -.115E-02 -.384E-03
   0.412E+03 0.348E+03 -.133E+03   -.412E+03 -.348E+03 0.140E+03   -.118E-04 -.833E-05 -.686E+01   0.412E-02 0.339E-02 0.261E-03
   0.247E+03 0.209E+03 -.133E+03   -.247E+03 -.209E+03 0.140E+03   0.433E-04 0.333E-04 -.686E+01   0.886E-03 0.690E-03 -.396E-03
   -.825E+02 -.697E+02 -.133E+03   0.825E+02 0.697E+02 0.140E+03   -.235E-04 -.227E-04 -.686E+01   -.778E-03 -.630E-03 -.640E-03
   -.140E+04 -.118E+04 -.133E+03   0.140E+04 0.118E+04 0.140E+03   0.316E-03 0.361E-03 -.686E+01   -.286E-02 -.244E-02 -.482E-03
   -.124E+04 -.105E+04 -.133E+03   0.124E+04 0.105E+04 0.140E+03   0.136E-03 0.114E-03 -.686E+01   -.181E-02 -.158E-02 -.449E-03
   0.247E+03 0.209E+03 -.133E+03   -.247E+03 -.209E+03 0.140E+03   0.433E-04 0.333E-04 -.686E+01   0.886E-03 0.690E-03 -.396E-03
   0.825E+02 0.697E+02 -.133E+03   -.825E+02 -.697E+02 0.140E+03   0.235E-04 0.227E-04 -.686E+01   -.514E-03 -.452E-03 -.642E-03
   0.412E+03 0.348E+03 -.133E+03   -.412E+03 -.348E+03 0.140E+03   -.118E-04 -.833E-05 -.686E+01   0.412E-02 0.339E-02 0.261E-03
   0.907E+03 0.767E+03 -.133E+03   -.907E+03 -.767E+03 0.140E+03   0.201E-04 0.240E-04 -.686E+01   -.279E-02 -.224E-02 0.653E-03
   0.825E+02 0.697E+02 -.133E+03   -.825E+02 -.697E+02 0.140E+03   0.235E-04 0.227E-04 -.686E+01   -.514E-03 -.452E-03 -.642E-03
   0.107E+04 0.906E+03 -.133E+03   -.107E+04 -.906E+03 0.140E+03   -.847E-04 -.573E-04 -.686E+01   -.199E-03 -.703E-04 0.540E-04
   0.124E+04 0.105E+04 -.133E+03   -.124E+04 -.105E+04 0.140E+03   -.136E-03 -.114E-03 -.686E+01   0.144E-02 0.129E-02 -.438E-03
   -.107E+04 -.906E+03 -.133E+03   0.107E+04 0.906E+03 0.140E+03   0.847E-04 0.573E-04 -.686E+01   0.182E-02 0.145E-02 0.304E-04
   -.742E+03 -.627E+03 -.133E+03   0.742E+03 0.627E+03 0.140E+03   -.237E-04 -.118E-04 -.686E+01   -.541E-03 -.499E-03 0.915E-03
   -.577E+03 -.488E+03 -.133E+03   0.577E+03 0.488E+03 0.140E+03   0.435E-04 0.339E-04 -.686E+01   -.271E-02 -.219E-02 0.794E-03
   -.907E+03 -.767E+03 -.133E+03   0.907E+03 0.767E+03 0.140E+03   -.201E-04 -.240E-04 -.686E+01   0.472E-02 0.389E-02 0.684E-03
   0.157E+04 0.132E+04 -.135E+03   -.157E+04 -.132E+04 0.141E+03   -.225E-01 -.232E-01 -.680E+01   0.700E-03 0.591E-03 -.498E-03
   -.157E+04 -.132E+04 -.135E+03   0.157E+04 0.132E+04 0.141E+03   0.225E-01 0.232E-01 -.680E+01   -.127E-02 -.106E-02 -.498E-03
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 -----------------------------------------------------------------------------------------------
   0.579E-05 0.235E-05 -.974E+03   -.455E-12 0.364E-11 -.787E-11   -.347E-17 -.139E-16 0.974E+03   0.351E-02 0.301E-02 -.840E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.18225      0.00000      0.06171        -0.001811     -0.000768     -0.020121
     74.40581      0.00000      0.06171        -0.000066     -0.000070     -0.000424
     64.35924      2.37830      2.18482         0.000002     -0.000005     -0.000028
    100.52691      2.37830      2.18482         0.001811      0.000768     -0.020121
     98.51759      0.00000      0.06171        -0.002199     -0.001881     -0.000148
     46.27540      0.00000      0.06171         0.000006     -0.000003     -0.001077
     48.28472      2.37830      2.18482         0.000042      0.000061     -0.000907
     72.39650      2.37830      2.18482        -0.000066     -0.000070     -0.000424
     70.38718      0.00000      0.06171        -0.000025     -0.000027     -0.000075
     90.48033      0.00000      0.06171        -0.000075     -0.000058     -0.000258
     44.26609      2.37830      2.18482         0.000006     -0.000003     -0.001077
     50.29403      0.00000      0.06171         0.000042      0.000061     -0.000907
     92.48965      2.37830      2.18482        -0.000372     -0.000300     -0.000090
     68.37787      2.37830      2.18482        -0.000025     -0.000027     -0.000075
     54.31266      0.00000      0.06171         0.000066      0.000070     -0.000424
     56.32198      2.37830      2.18482         0.000025      0.000027     -0.000075
     66.36855      0.00000      0.06171         0.000002     -0.000005     -0.000028
     96.50828      2.37830      2.18482        -0.002199     -0.001881     -0.000148
     94.49896      0.00000      0.06171        -0.000372     -0.000300     -0.000090
     58.33129      0.00000      0.06171         0.000025      0.000027     -0.000075
     60.34061      2.37830      2.18482        -0.000002      0.000005     -0.000028
     52.30335      2.37830      2.18482         0.000066      0.000070     -0.000424
     42.25677      0.00000      0.06171         0.000002     -0.000017     -0.000706
     62.34992      0.00000      0.06171        -0.000002      0.000005     -0.000028
     36.22883      2.37830      2.18482         0.000075      0.000058     -0.000258
     32.21020      2.37830      2.18482         0.000372      0.000300     -0.000090
     88.47102      2.37830      2.18482        -0.000075     -0.000058     -0.000258
     82.44307      0.00000      0.06171        -0.000006      0.000003     -0.001077
     76.41513      2.37830      2.18482        -0.000042     -0.000061     -0.000907
     84.45239      2.37830      2.18482        -0.000002      0.000017     -0.000706
     24.17294      2.37830      2.18482        -0.001811     -0.000768     -0.020121
    102.53623      0.00000      0.06171         0.001811      0.000768     -0.020121
     34.21951      0.00000      0.06171         0.000372      0.000300     -0.000090
     30.20088      0.00000      0.06171         0.002199      0.001881     -0.000148
     86.46170      0.00000      0.06171        -0.000002      0.000017     -0.000706
     28.19157      2.37830      2.18482         0.002199      0.001881     -0.000148
     80.43376      2.37830      2.18482        -0.000006      0.000003     -0.001077
     78.42444      0.00000      0.06171        -0.000042     -0.000061     -0.000907
     38.23814      0.00000      0.06171         0.000075      0.000058     -0.000258
     40.24746      2.37830      2.18482         0.000002     -0.000017     -0.000706
     92.48965      2.37830      3.27724        -0.000203     -0.000165      0.000487
     64.35924      2.37830      3.27724         0.000022      0.000004      0.000462
     62.34992      0.00000      1.15413        -0.000022     -0.000004      0.000462
     82.44307      0.00000      1.15413         0.000005      0.000013      0.000347
     74.40581      0.00000      1.15413        -0.000068     -0.000054      0.000522
     68.37787      2.37830      3.27724        -0.000005     -0.000003      0.000515
     66.36855      0.00000      1.15413         0.000022      0.000004      0.000462
     80.43376      2.37830      3.27724         0.000005      0.000013      0.000347
     78.42444      0.00000      1.15413        -0.000057     -0.000070      0.000412
     70.38718      0.00000      1.15413        -0.000005     -0.000003      0.000515
     86.46170      0.00000      1.15413         0.000041      0.000045      0.000486
     88.47102      2.37830      3.27724        -0.000041     -0.000040      0.000551
     76.41513      2.37830      3.27724        -0.000057     -0.000070      0.000412
     90.48033      0.00000      1.15413        -0.000041     -0.000040      0.000551
     72.39650      2.37830      3.27724        -0.000068     -0.000054      0.000522
     54.31266      0.00000      1.15413         0.000068      0.000054      0.000522
     42.25677      0.00000      1.15413        -0.000041     -0.000045      0.000486
     32.21020      2.37830      3.27724         0.000203      0.000165      0.000487
     38.23814      0.00000      1.15413         0.000041      0.000040      0.000551
     40.24746      2.37830      3.27724        -0.000041     -0.000045      0.000486
    100.52691      2.37830      3.27724        -0.001055     -0.000293      0.018110
     98.51759      0.00000      1.15413        -0.000714     -0.000613      0.000580
     30.20088      0.00000      1.15413         0.000714      0.000613      0.000580
    102.53623      0.00000      1.15413        -0.001055     -0.000293      0.018110
     24.17294      2.37830      3.27724         0.001055      0.000293      0.018110
     44.26609      2.37830      3.27724        -0.000005     -0.000013      0.000347
     46.27540      0.00000      1.15413        -0.000005     -0.000013      0.000347
     48.28472      2.37830      3.27724         0.000057      0.000070      0.000412
     28.19157      2.37830      3.27724         0.000714      0.000613      0.000580
     26.18225      0.00000      1.15413         0.001055      0.000293      0.018110
     50.29403      0.00000      1.15413         0.000057      0.000070      0.000412
     52.30335      2.37830      3.27724         0.000068      0.000054      0.000522
     96.50828      2.37830      3.27724        -0.000714     -0.000613      0.000580
     94.49896      0.00000      1.15413        -0.000203     -0.000165      0.000487
     84.45239      2.37830      3.27724         0.000041      0.000045      0.000486
     56.32198      2.37830      3.27724         0.000005      0.000003      0.000515
     58.33129      0.00000      1.15413         0.000005      0.000003      0.000515
     60.34061      2.37830      3.27724        -0.000022     -0.000004      0.000462
     34.21951      0.00000      1.15413         0.000203      0.000165      0.000487
     36.22883      2.37830      3.27724         0.000041      0.000040      0.000551
     92.48965      2.37830      1.02490        -0.000197     -0.000149     -0.000438
     98.51759      0.00000      3.14801        -0.001862     -0.001542     -0.000220
     90.48033      0.00000      3.14801        -0.000123     -0.000102     -0.000303
     86.46170      0.00000      3.14801        -0.000284     -0.000203      0.000247
     88.47102      2.37830      1.02490        -0.000123     -0.000102     -0.000303
     96.50828      2.37830      1.02490        -0.001862     -0.001542     -0.000220
     94.49896      0.00000      3.14801        -0.000197     -0.000149     -0.000438
    100.52691      2.37830      1.02490         0.006824      0.006591      0.001743
     84.45239      2.37830      1.02490        -0.000284     -0.000203      0.000247
     64.35924      2.37830      1.02490         0.000021     -0.000009     -0.000479
     80.43376      2.37830      1.02490        -0.000081     -0.000063      0.000818
     26.18225      0.00000      3.14801        -0.006824     -0.006591      0.001743
     28.19157      2.37830      1.02490         0.001862      0.001542     -0.000220
     30.20088      0.00000      3.14801         0.001862      0.001542     -0.000220
     32.21020      2.37830      1.02490         0.000197      0.000149     -0.000438
     34.21951      0.00000      3.14801         0.000197      0.000149     -0.000438
     36.22883      2.37830      1.02490         0.000123      0.000102     -0.000303
     38.23814      0.00000      3.14801         0.000123      0.000102     -0.000303
     40.24746      2.37830      1.02490         0.000284      0.000203      0.000247
     42.25677      0.00000      3.14801         0.000284      0.000203      0.000247
     44.26609      2.37830      1.02490         0.000081      0.000063      0.000818
     46.27540      0.00000      3.14801         0.000081      0.000063      0.000818
     48.28472      2.37830      1.02490        -0.000218     -0.000141      0.000563
     50.29403      0.00000      3.14801        -0.000218     -0.000141      0.000563
     52.30335      2.37830      1.02490        -0.000133     -0.000119     -0.000104
     54.31266      0.00000      3.14801        -0.000133     -0.000119     -0.000104
     56.32198      2.37830      1.02490        -0.000033     -0.000023     -0.000465
     58.33129      0.00000      3.14801        -0.000033     -0.000023     -0.000465
     60.34061      2.37830      1.02490        -0.000021      0.000009     -0.000479
     62.34992      0.00000      3.14801        -0.000021      0.000009     -0.000479
    102.53623      0.00000      3.14801         0.006824      0.006591      0.001743
     66.36855      0.00000      3.14801         0.000021     -0.000009     -0.000479
     68.37787      2.37830      1.02490         0.000033      0.000023     -0.000465
     70.38718      0.00000      3.14801         0.000033      0.000023     -0.000465
     72.39650      2.37830      1.02490         0.000133      0.000119     -0.000104
     74.40581      0.00000      3.14801         0.000133      0.000119     -0.000104
     76.41513      2.37830      1.02490         0.000218      0.000141      0.000563
     78.42444      0.00000      3.14801         0.000218      0.000141      0.000563
     82.44307      0.00000      3.14801        -0.000081     -0.000063      0.000818
     24.17294      2.37830      1.02490        -0.006824     -0.006591      0.001743
 -----------------------------------------------------------------------------------
    total drift:                                0.003514      0.003008      0.006710


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -807.83101905 eV

  energy  without entropy=     -807.83101905  energy(sigma->0) =     -807.83101905
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.3538: real time      1.3650


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time   4042.0156: real time   4084.2607
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.983176;  400.000000 electrons
         Band energy:-0.424516E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   817074. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     150326. kBytes
   fftplans  :      88861. kBytes
   grid      :     154140. kBytes
   one-center:         92. kBytes
   wavefun   :     393655. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4174.989
                            User time (sec):     4084.201
                          System time (sec):       90.788
                         Elapsed time (sec):     4218.769
  
                   Maximum memory used (kb):     1534788.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       648003
                          Major page faults:          109
                 Voluntary context switches:         1352
